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COMGENEX-ZINC00325591

 MMsINC code: MMs01123227
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCC1)C1CC1)C
InChI:   InChI=1/C14H19N3O2S/c1-9-7-15-14(20-9)16-12(18)8-17(11-5-6-11)13(19)10-3-2-4-10/h7,10-11H,2-6,8H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -2.81477  SlogP: 2.18112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716795  Sterimol/B1: 3.13733  Sterimol/B2: 3.83228  Sterimol/B3: 3.85157
  Sterimol/B4: 5.60169  Sterimol/L: 16.43 
 
 Surface and Volume Properties
  Accessible surface: 541.235  Positive charged surface: 245.163  Negative charged surface: 144.639  Volume: 278
  Hydrophobic surface: 427.365  Hydrophilic surface: 113.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.