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COMGENEX-ZINC00326767

 MMsINC code: MMs01123435
Type: Neutral
Formula: C12H16ClN3O2S
SMILES:   ClC(C(=O)N(CC1CC1)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C12H16ClN3O2S/c1-8(13)11(18)16(6-9-2-3-9)7-10(17)15-12-14-4-5-19-12/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15,17)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.798 g/mol  logS: -2.84612  SlogP: 2.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968624  Sterimol/B1: 1.99866  Sterimol/B2: 3.30398  Sterimol/B3: 3.90263
  Sterimol/B4: 8.32454  Sterimol/L: 14.9023 
 
 Surface and Volume Properties
  Accessible surface: 524.401  Positive charged surface: 305.747  Negative charged surface: 218.654  Volume: 268.125
  Hydrophobic surface: 317.588  Hydrophilic surface: 206.813
 
 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.