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ENAMINE-ZINC06787835

 MMsINC code: MMs01697717
Type: Neutral
Formula: C16H19ClN2O2S2
SMILES:   Clc1sc(cc1)C(=O)CCC(=O)NCC(N(C)C)c1sccc1
InChI:   InChI=1/C16H19ClN2O2S2/c1-19(2)11(13-4-3-9-22-13)10-18-16(21)8-5-12(20)14-6-7-15(17)23-14/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=75.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.925 g/mol  logS: -3.95088  SlogP: 3.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425191  Sterimol/B1: 1.99455  Sterimol/B2: 3.41154  Sterimol/B3: 5.2399
  Sterimol/B4: 5.74192  Sterimol/L: 19.3715 
 
 Surface and Volume Properties
  Accessible surface: 619.053  Positive charged surface: 338.105  Negative charged surface: 280.948  Volume: 329.75
  Hydrophobic surface: 544.574  Hydrophilic surface: 74.479
 
 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


MMs01697718
ENAMINE-ZINC06787835