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PUBCHEM-ZINC06451487

 MMsINC code: MMs03740447
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)CNC(=O)c1ccccc1C)C
InChI:   InChI=1/C18H20N6O2S2/c1-11-6-4-5-7-13(11)16(26)19-8-14-22-23-18(24(14)3)28-10-15(25)21-17-20-12(2)9-27-17/h4-7,9H,8,10H2,1-3H3,(H,19,26)(H,20,21,25)

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Potential Energy
Epot(MMFF94)=70.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.50149  SlogP: 3.17484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274297  Sterimol/B1: 2.98102  Sterimol/B2: 3.3315  Sterimol/B3: 4.34153
  Sterimol/B4: 6.05288  Sterimol/L: 22.9791 
 
 Surface and Volume Properties
  Accessible surface: 707.76  Positive charged surface: 420.837  Negative charged surface: 286.924  Volume: 373.875
  Hydrophobic surface: 522.651  Hydrophilic surface: 185.109
 
 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.