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NCID-ZINC04887533

 MMsINC code: MMs02412872
Type: Neutral
Formula: C22H30N4O7S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COC(=O)CCC)C(OC(=O)CCC)C1OC(=O)CCC
InChI:   InChI=1/C22H30N4O7S/c1-4-7-14(27)30-10-13-18(32-15(28)8-5-2)19(33-16(29)9-6-3)22(31-13)26-12-25-17-20(26)23-11-24-21(17)34/h11-13,18-19,22H,4-10H2,1-3H3,(H,23,24,34)/t13-,18+,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.569 g/mol  logS: -5.87319  SlogP: 2.7724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905447  Sterimol/B1: 2.98501  Sterimol/B2: 3.69129  Sterimol/B3: 5.15173
  Sterimol/B4: 10.8164  Sterimol/L: 18.8045 
 
 Surface and Volume Properties
  Accessible surface: 793.348  Positive charged surface: 535.267  Negative charged surface: 258.081  Volume: 450.375
  Hydrophobic surface: 502.325  Hydrophilic surface: 291.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.