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ANALYTICONDISCOVERY-ZINC03838554

 MMsINC code: MMs00025985
Type: Neutral
Formula: C14H17N3O4S
SMILES:   s1cccc1CC1NC(=O)C2N(CCN(C2)C(=O)CO)C1=O
InChI:   InChI=1/C14H17N3O4S/c18-8-12(19)16-3-4-17-11(7-16)13(20)15-10(14(17)21)6-9-2-1-5-22-9/h1-2,5,10-11,18H,3-4,6-8H2,(H,15,20)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=120.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.373 g/mol  logS: -1.62745  SlogP: -1.17933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560517  Sterimol/B1: 3.13835  Sterimol/B2: 3.80323  Sterimol/B3: 4.15625
  Sterimol/B4: 4.6913  Sterimol/L: 16.8117 
 
 Surface and Volume Properties
  Accessible surface: 527.329  Positive charged surface: 329.249  Negative charged surface: 198.08  Volume: 280.875
  Hydrophobic surface: 353.276  Hydrophilic surface: 174.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.