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PUBCHEM-ZINC00326741

 MMsINC code: MMs02655224
Type: Neutral
Formula: C11H15N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)C
InChI:   InChI=1/C11H15N3O2S/c1-8(15)14(6-9-2-3-9)7-10(16)13-11-12-4-5-17-11/h4-5,9H,2-3,6-7H2,1H3,(H,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -1.76099  SlogP: 1.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869645  Sterimol/B1: 2.28468  Sterimol/B2: 3.39881  Sterimol/B3: 3.67834
  Sterimol/B4: 6.87626  Sterimol/L: 15.0637 
 
 Surface and Volume Properties
  Accessible surface: 478.466  Positive charged surface: 304.681  Negative charged surface: 173.784  Volume: 238
  Hydrophobic surface: 334.112  Hydrophilic surface: 144.354
 
 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.