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CHEMBRIDGE-ZINC02479671

 MMsINC code: MMs00710156
Type: Neutral
Formula: C20H17N5O3S2
SMILES:   s1ccnc1NC(=O)CSc1nc(NC(=O)c2ccccc2)c2c(oc(C)c2C)n1
InChI:   InChI=1/C20H17N5O3S2/c1-11-12(2)28-18-15(11)16(23-17(27)13-6-4-3-5-7-13)24-20(25-18)30-10-14(26)22-19-21-8-9-29-19/h3-9H,10H2,1-2H3,(H,21,22,26)(H,23,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.52 g/mol  logS: -8.34362  SlogP: 4.27924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387228  Sterimol/B1: 2.51212  Sterimol/B2: 2.52637  Sterimol/B3: 4.60043
  Sterimol/B4: 9.4888  Sterimol/L: 21.2746 
 
 Surface and Volume Properties
  Accessible surface: 696.457  Positive charged surface: 384.681  Negative charged surface: 305.971  Volume: 387.75
  Hydrophobic surface: 499.607  Hydrophilic surface: 196.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.