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IFLAB-ZINC04105714

 MMsINC code: MMs02016162
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)Cc2cc(ccc2)C)C1
InChI:   InChI=1/C20H19N3O2S/c1-14-6-5-7-15(10-14)11-19(24)21-20-17-12-26(25)13-18(17)22-23(20)16-8-3-2-4-9-16/h2-10H,11-13H2,1H3,(H,21,24)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=136.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.86496  SlogP: 3.65699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921418  Sterimol/B1: 2.26566  Sterimol/B2: 5.10883  Sterimol/B3: 5.57313
  Sterimol/B4: 6.58282  Sterimol/L: 16.1037 
 
 Surface and Volume Properties
  Accessible surface: 615.527  Positive charged surface: 381.932  Negative charged surface: 233.595  Volume: 341.375
  Hydrophobic surface: 535.359  Hydrophilic surface: 80.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.