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OTAVA-ZINC01805172

 MMsINC code: MMs02564382
Type: Ionized
Formula: C18H13ClNO4S2-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(C(CC)C(=O)[O-])C\1=O
InChI:   InChI=1/C18H14ClNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-12-6-7-14(24-12)10-4-3-5-11(19)8-10/h3-9,13H,2H2,1H3,(H,22,23)/p-1/b15-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -7.90426  SlogP: 3.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507415  Sterimol/B1: 2.36592  Sterimol/B2: 5.28344  Sterimol/B3: 5.49351
  Sterimol/B4: 6.63028  Sterimol/L: 18.3332 
 
 Surface and Volume Properties
  Accessible surface: 622.494  Positive charged surface: 244.056  Negative charged surface: 378.438  Volume: 345.75
  Hydrophobic surface: 417.387  Hydrophilic surface: 205.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02564380
OTAVA-ZINC01805172