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PHARMEK-ZINC01897815

 MMsINC code: MMs02624061
Type: Neutral
Formula: C10H13N3O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C10H13N3O3S/c14-8(12-6-7-2-1-4-16-7)9(15)13-10-11-3-5-17-10/h3,5,7H,1-2,4,6H2,(H,12,14)(H,11,13,15)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.298 g/mol  logS: -1.92593  SlogP: 0.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263659  Sterimol/B1: 2.49457  Sterimol/B2: 2.87618  Sterimol/B3: 3.21211
  Sterimol/B4: 5.16645  Sterimol/L: 16.7898 
 
 Surface and Volume Properties
  Accessible surface: 480.602  Positive charged surface: 320.803  Negative charged surface: 159.798  Volume: 224
  Hydrophobic surface: 346.998  Hydrophilic surface: 133.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.