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NIH-ZINC06529765

 MMsINC code: MMs02538715
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCc3c(C1)cccc3)CS(=O)(=O)C2
InChI:   InChI=1/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=119.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.13034  SlogP: 2.83177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672507  Sterimol/B1: 3.09111  Sterimol/B2: 3.41043  Sterimol/B3: 4.98941
  Sterimol/B4: 7.38826  Sterimol/L: 19.1577 
 
 Surface and Volume Properties
  Accessible surface: 661.481  Positive charged surface: 380.988  Negative charged surface: 280.492  Volume: 373.75
  Hydrophobic surface: 484.042  Hydrophilic surface: 177.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.