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NCID-ZINC04804217

 MMsINC code: MMs02408504
Type: Neutral
Formula: C14H21N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COP(OCCCC)(O)=O)C(O)C1O
InChI:   InChI=1/C14H21N4O7PS/c1-2-3-4-23-26(21,22)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19-20H,2-5H2,1H3,(H,21,22)(H,15,16,27)/t8-,10-,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.383 g/mol  logS: -3.04497  SlogP: -0.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446662  Sterimol/B1: 3.42064  Sterimol/B2: 4.20972  Sterimol/B3: 4.47646
  Sterimol/B4: 6.63139  Sterimol/L: 19.7543 
 
 Surface and Volume Properties
  Accessible surface: 669.374  Positive charged surface: 435.288  Negative charged surface: 234.086  Volume: 347.5
  Hydrophobic surface: 310.895  Hydrophilic surface: 358.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02408505
NCID-ZINC04804217