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ENAMINE-ZINC03544807

 MMsINC code: MMs01500183
Type: Neutral
Formula: C20H21N5OS
SMILES:   S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N5OS/c1-13-7-9-16(10-8-13)18-22-23-20(25(18)21)27-14(2)19(26)24-12-11-15-5-3-4-6-17(15)24/h3-10,14H,11-12,21H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -7.14755  SlogP: 3.03719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213945  Sterimol/B1: 2.53568  Sterimol/B2: 3.98218  Sterimol/B3: 4.50221
  Sterimol/B4: 4.5209  Sterimol/L: 21.4594 
 
 Surface and Volume Properties
  Accessible surface: 651.657  Positive charged surface: 380.476  Negative charged surface: 271.181  Volume: 359.875
  Hydrophobic surface: 498.326  Hydrophilic surface: 153.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.