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ENAMINE-ZINC02267048

 MMsINC code: MMs01249059
Type: Neutral
Formula: C8H13N3OS
SMILES:   s1ccnc1NC(=O)NCCCC
InChI:   InChI=1/C8H13N3OS/c1-2-3-4-9-7(12)11-8-10-5-6-13-8/h5-6H,2-4H2,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.22469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.278 g/mol  logS: -1.94376  SlogP: 2.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163075  Sterimol/B1: 2.37531  Sterimol/B2: 2.37653  Sterimol/B3: 2.91582
  Sterimol/B4: 3.69129  Sterimol/L: 15.5358 
 
 Surface and Volume Properties
  Accessible surface: 420.805  Positive charged surface: 294.465  Negative charged surface: 126.34  Volume: 187.625
  Hydrophobic surface: 299.954  Hydrophilic surface: 120.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.