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CHEMBRIDGE-ZINC01885789

 MMsINC code: MMs00699474
Type: Neutral
Formula: C12H17N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC1CCCCCC1
InChI:   InChI=1/C12H17N3O2S/c16-10(11(17)15-12-13-7-8-18-12)14-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,14,16)(H,13,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.21727  SlogP: 1.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415268  Sterimol/B1: 2.4848  Sterimol/B2: 2.77026  Sterimol/B3: 3.65315
  Sterimol/B4: 4.84333  Sterimol/L: 16.6099 
 
 Surface and Volume Properties
  Accessible surface: 493.391  Positive charged surface: 320.129  Negative charged surface: 173.262  Volume: 244.125
  Hydrophobic surface: 378.219  Hydrophilic surface: 115.172
 
 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.