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MAYBRIDGE-ZINC01033687

 MMsINC code: MMs02150404
Type: Neutral
Formula: C15H13Cl2N7O2S
SMILES:   Clc1cc(Cl)ccc1NC(=S)NNC(=O)CN1c2n(ncn2)C(=O)C=C1C
InChI:   InChI=1/C15H13Cl2N7O2S/c1-8-4-13(26)24-15(18-7-19-24)23(8)6-12(25)21-22-14(27)20-11-3-2-9(16)5-10(11)17/h2-5,7H,6H2,1H3,(H,21,25)(H2,20,22,27)

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Potential Energy
Epot(MMFF94)=145.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.288 g/mol  logS: -6.14721  SlogP: 1.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445034  Sterimol/B1: 2.24934  Sterimol/B2: 3.70637  Sterimol/B3: 4.55727
  Sterimol/B4: 8.0887  Sterimol/L: 19.7975 
 
 Surface and Volume Properties
  Accessible surface: 637.375  Positive charged surface: 276.931  Negative charged surface: 360.445  Volume: 340.375
  Hydrophobic surface: 375.575  Hydrophilic surface: 261.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.