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ASINEX-ZINC01332509

 MMsINC code: MMs00237937
Type: Neutral
Formula: C19H22N6OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)C(=O)c1n[nH]cc1)C
InChI:   InChI=1/C19H22N6OS/c1-12-21-17(16-13-4-2-3-5-15(13)27-18(16)22-12)24-8-10-25(11-9-24)19(26)14-6-7-20-23-14/h6-7H,2-5,8-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=148.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.492 g/mol  logS: -4.44472  SlogP: 2.56396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118316  Sterimol/B1: 2.08844  Sterimol/B2: 4.01631  Sterimol/B3: 4.65635
  Sterimol/B4: 10.3153  Sterimol/L: 16.3225 
 
 Surface and Volume Properties
  Accessible surface: 612.722  Positive charged surface: 419.563  Negative charged surface: 189.821  Volume: 351.5
  Hydrophobic surface: 453.975  Hydrophilic surface: 158.747
 
 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.