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NCID-ZINC01703481

 MMsINC code: MMs02332508
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C)C(OC)=O)C
InChI:   InChI=1/C20H26N4O4S/c1-12(2)17(19(26)23-15(9-10-29-4)20(27)28-3)24-18(25)16-11-21-13-7-5-6-8-14(13)22-16/h5-8,11-12,15,17H,9-10H2,1-4H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.48827  SlogP: 1.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143555  Sterimol/B1: 2.49317  Sterimol/B2: 5.12093  Sterimol/B3: 7.18942
  Sterimol/B4: 7.47365  Sterimol/L: 18.6573 
 
 Surface and Volume Properties
  Accessible surface: 718.955  Positive charged surface: 475.667  Negative charged surface: 243.288  Volume: 392
  Hydrophobic surface: 526.776  Hydrophilic surface: 192.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.