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IBS-ZINC02229858

 MMsINC code: MMs01809962
Type: Neutral
Formula: C16H17N3O3S
SMILES:   s1cc(nc1NC(=O)C(=O)NCC1OCCC1)-c1ccccc1
InChI:   InChI=1/C16H17N3O3S/c20-14(17-9-12-7-4-8-22-12)15(21)19-16-18-13(10-23-16)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,17,20)(H,18,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.32111  SlogP: 2.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126789  Sterimol/B1: 3.07159  Sterimol/B2: 3.21879  Sterimol/B3: 3.46705
  Sterimol/B4: 4.85106  Sterimol/L: 20.6681 
 
 Surface and Volume Properties
  Accessible surface: 591.324  Positive charged surface: 363.26  Negative charged surface: 228.064  Volume: 302.375
  Hydrophobic surface: 464.289  Hydrophilic surface: 127.035
 
 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.