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ANALYTICONDISCOVERY-ZINC04270887

 MMsINC code: MMs00035190
Type: Neutral
Formula: C15H19N3O4S
SMILES:   s1cccc1CC1NC(=O)C2N(CCN(C2)C(=O)COC)C1=O
InChI:   InChI=1/C15H19N3O4S/c1-22-9-13(19)17-4-5-18-12(8-17)14(20)16-11(15(18)21)7-10-3-2-6-23-10/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,16,20)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=125.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -1.97263  SlogP: -0.52523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581555  Sterimol/B1: 2.40172  Sterimol/B2: 3.39529  Sterimol/B3: 5.05761
  Sterimol/B4: 5.06779  Sterimol/L: 18.4045 
 
 Surface and Volume Properties
  Accessible surface: 558.157  Positive charged surface: 369.651  Negative charged surface: 188.506  Volume: 297.75
  Hydrophobic surface: 430.479  Hydrophilic surface: 127.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.