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IBS-ZINC02322692

 MMsINC code: MMs01831985
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(CCCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H26N4O4S/c1-3-4-12-32-23-24-20-19(21(29)25-22(30)26(20)2)27(23)13-16(28)14-31-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,16,28H,3-4,12-14H2,1-2H3,(H,25,29,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.98172  SlogP: 3.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871427  Sterimol/B1: 2.04359  Sterimol/B2: 4.97359  Sterimol/B3: 5.09684
  Sterimol/B4: 12.4852  Sterimol/L: 18.9025 
 
 Surface and Volume Properties
  Accessible surface: 750.109  Positive charged surface: 502.193  Negative charged surface: 239.062  Volume: 425.625
  Hydrophobic surface: 543.651  Hydrophilic surface: 206.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.