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CHEMDIV-ZINC06738979

 MMsINC code: MMs01007363
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)Nc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C18H17N3O3S2/c22-17(19-13-6-2-1-3-7-13)12-5-4-8-14(9-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h1-9,15-16H,10-11H2,(H,19,22)(H,20,21)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=91.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.10842  SlogP: 2.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591485  Sterimol/B1: 2.68553  Sterimol/B2: 3.35027  Sterimol/B3: 4.14349
  Sterimol/B4: 8.52268  Sterimol/L: 17.2156 
 
 Surface and Volume Properties
  Accessible surface: 612.435  Positive charged surface: 328.943  Negative charged surface: 283.492  Volume: 333.125
  Hydrophobic surface: 436.651  Hydrophilic surface: 175.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.