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ENAMINE-ZINC03310441

 MMsINC code: MMs01363536
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1ccnc1NC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C20H17N3O2S/c24-18(22-20-21-10-11-26-20)17-12-15-8-4-5-9-16(15)13-23(17)19(25)14-6-2-1-3-7-14/h1-11,17H,12-13H2,(H,21,22,24)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -4.84459  SlogP: 3.61527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132828  Sterimol/B1: 2.38886  Sterimol/B2: 3.50761  Sterimol/B3: 4.35778
  Sterimol/B4: 10.81  Sterimol/L: 15.4601 
 
 Surface and Volume Properties
  Accessible surface: 593.404  Positive charged surface: 333.311  Negative charged surface: 260.093  Volume: 334.25
  Hydrophobic surface: 525.268  Hydrophilic surface: 68.136
 
 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.