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CHEMBLOCK-ZINC04575501

 MMsINC code: MMs00557858
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1c2nc(ccc2c(N)c1C(=O)Nc1cc2[nH]ncc2cc1)C(C)C
InChI:   InChI=1/C18H17N5OS/c1-9(2)13-6-5-12-15(19)16(25-18(12)22-13)17(24)21-11-4-3-10-8-20-23-14(10)7-11/h3-9H,19H2,1-2H3,(H,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -5.23511  SlogP: 4.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204914  Sterimol/B1: 2.21001  Sterimol/B2: 2.85981  Sterimol/B3: 4.27451
  Sterimol/B4: 5.76817  Sterimol/L: 19.5152 
 
 Surface and Volume Properties
  Accessible surface: 596.163  Positive charged surface: 356.12  Negative charged surface: 229.247  Volume: 318.25
  Hydrophobic surface: 398.866  Hydrophilic surface: 197.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.