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OTAVA-ZINC00939603

 MMsINC code: MMs02556647
Type: Ionized
Formula: C18H15Cl3N3O3S-
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)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.761 g/mol  logS: -7.16511  SlogP: 2.81157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959667  Sterimol/B1: 2.42112  Sterimol/B2: 4.58705  Sterimol/B3: 5.12722
  Sterimol/B4: 9.63543  Sterimol/L: 17.0275 
 
 Surface and Volume Properties
  Accessible surface: 679.404  Positive charged surface: 250.577  Negative charged surface: 428.827  Volume: 379.375
  Hydrophobic surface: 371.008  Hydrophilic surface: 308.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02556646
OTAVA-ZINC00939603