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OTAVA-ZINC00939602

 MMsINC code: MMs02556644
Type: Neutral
Formula: C18H16Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(NC(=O)Cc1ccccc1)NC(=S)Nc1ccccc1C(O)=O
InChI:   InChI=1/C18H16Cl3N3O3S/c19-18(20,21)16(23-14(25)10-11-6-2-1-3-7-11)24-17(28)22-13-9-5-4-8-12(13)15(26)27/h1-9,16H,10H2,(H,23,25)(H,26,27)(H2,22,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=116.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.769 g/mol  logS: -6.90466  SlogP: 4.14627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486125  Sterimol/B1: 3.05629  Sterimol/B2: 3.32677  Sterimol/B3: 3.99832
  Sterimol/B4: 9.45423  Sterimol/L: 16.8009 
 
 Surface and Volume Properties
  Accessible surface: 673.901  Positive charged surface: 294.613  Negative charged surface: 379.288  Volume: 380.5
  Hydrophobic surface: 357.936  Hydrophilic surface: 315.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02556645
OTAVA-ZINC00939602