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PUBCHEM-ZINC05137962

 MMsINC code: MMs03209977
Type: Neutral
Formula: C9H11IN6OS
SMILES:   IN(C(=O)C)CCSc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C9H11IN6OS/c1-5(17)16(10)2-3-18-9-14-7(11)6-8(15-9)13-4-12-6/h4H,2-3H2,1H3,(H3,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.198 g/mol  logS: -5.12135  SlogP: 1.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349822  Sterimol/B1: 3.02573  Sterimol/B2: 3.21676  Sterimol/B3: 4.9754
  Sterimol/B4: 5.4806  Sterimol/L: 15.8675 
 
 Surface and Volume Properties
  Accessible surface: 504.005  Positive charged surface: 377.705  Negative charged surface: 126.3  Volume: 251
  Hydrophobic surface: 279.692  Hydrophilic surface: 224.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.