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OTAVA-ZINC05554020

 MMsINC code: MMs02601698
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)C(N2C=Nc3sc(cc3C2=O)CC)C)c1C
InChI:   InChI=1/C18H18ClN3O2S/c1-4-12-8-13-17(25-12)20-9-22(18(13)24)11(3)16(23)21-15-7-5-6-14(19)10(15)2/h5-9,11H,4H2,1-3H3,(H,21,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.68031  SlogP: 4.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381033  Sterimol/B1: 3.29086  Sterimol/B2: 4.22478  Sterimol/B3: 4.74749
  Sterimol/B4: 5.29054  Sterimol/L: 19.9103 
 
 Surface and Volume Properties
  Accessible surface: 609.445  Positive charged surface: 321.192  Negative charged surface: 288.253  Volume: 335.5
  Hydrophobic surface: 482.302  Hydrophilic surface: 127.143
 
 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: no related molecules available.