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ENAMINE-ZINC03428144

 MMsINC code: MMs01435813
Type: Neutral
Formula: C19H21N5OS
SMILES:   s1c2c(nc1NC(=O)c1ccc(-n3nc(cc3C)C)cc1)CCN(C2)C
InChI:   InChI=1/C19H21N5OS/c1-12-10-13(2)24(22-12)15-6-4-14(5-7-15)18(25)21-19-20-16-8-9-23(3)11-17(16)26-19/h4-7,10H,8-9,11H2,1-3H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=93.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.477 g/mol  logS: -3.96809  SlogP: 3.45221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154416  Sterimol/B1: 2.1518  Sterimol/B2: 2.35916  Sterimol/B3: 3.87567
  Sterimol/B4: 6.32137  Sterimol/L: 21.5647 
 
 Surface and Volume Properties
  Accessible surface: 642.859  Positive charged surface: 430.934  Negative charged surface: 211.925  Volume: 348.75
  Hydrophobic surface: 548.538  Hydrophilic surface: 94.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01435814
ENAMINE-ZINC03428144