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IBS-ZINC00509429

 MMsINC code: MMs01743305
Type: Neutral
Formula: C12H13Cl2N5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)CC)ccc1Cl
InChI:   InChI=1/C12H13Cl2N5OS/c1-2-10-17-18-12(19(10)15)21-6-11(20)16-7-3-4-8(13)9(14)5-7/h3-5H,2,6,15H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.242 g/mol  logS: -5.24552  SlogP: 2.59187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202087  Sterimol/B1: 2.23846  Sterimol/B2: 3.79981  Sterimol/B3: 3.82149
  Sterimol/B4: 4.00827  Sterimol/L: 19.5263 
 
 Surface and Volume Properties
  Accessible surface: 572.475  Positive charged surface: 285.673  Negative charged surface: 286.801  Volume: 285
  Hydrophobic surface: 375.228  Hydrophilic surface: 197.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.