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ENAMINE-ZINC03412594

 MMsINC code: MMs01426747
Type: Neutral
Formula: C18H19ClN2O6S2
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC(=O)N(C)C1CCS(=O)(=O)C1)=O)cccc2
InChI:   InChI=1/C18H19ClN2O6S2/c1-21(11-6-7-29(25,26)10-11)14(22)9-27-15(23)8-20-18(24)17-16(19)12-4-2-3-5-13(12)28-17/h2-5,11H,6-10H2,1H3,(H,20,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.943 g/mol  logS: -4.85518  SlogP: 1.4732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156456  Sterimol/B1: 2.78374  Sterimol/B2: 3.56153  Sterimol/B3: 3.60584
  Sterimol/B4: 6.73048  Sterimol/L: 23.1442 
 
 Surface and Volume Properties
  Accessible surface: 702.804  Positive charged surface: 357.945  Negative charged surface: 339.304  Volume: 377.125
  Hydrophobic surface: 509.325  Hydrophilic surface: 193.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.