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IBS-ZINC06660785

 MMsINC code: MMs01961196
Type: Neutral
Formula: C17H18N2O4S3
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(C(=O)NC2CCS(=O)(=O)C2)C)C1=S
InChI:   InChI=1/C17H18N2O4S3/c1-11(15(20)18-13-7-8-26(22,23)10-13)19-16(21)14(25-17(19)24)9-12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3,(H,18,20)/b14-9-/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=104.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -5.19951  SlogP: 1.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696208  Sterimol/B1: 2.20642  Sterimol/B2: 3.88  Sterimol/B3: 4.85279
  Sterimol/B4: 6.55414  Sterimol/L: 18.8675 
 
 Surface and Volume Properties
  Accessible surface: 622.633  Positive charged surface: 299.096  Negative charged surface: 323.537  Volume: 344.75
  Hydrophobic surface: 386.818  Hydrophilic surface: 235.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.