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ENAMINE-ZINC06938371

 MMsINC code: MMs01714162
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1cccc1C1C2=C(NC=3N(CC)C(=O)NC(=O)C1=3)CCCC2=O
InChI:   InChI=1/C17H17N3O3S/c1-2-20-15-14(16(22)19-17(20)23)13(11-7-4-8-24-11)12-9(18-15)5-3-6-10(12)21/h4,7-8,13,18H,2-3,5-6H2,1H3,(H,19,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.543369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.45176  SlogP: 2.2253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235238  Sterimol/B1: 3.26868  Sterimol/B2: 4.35397  Sterimol/B3: 5.26719
  Sterimol/B4: 6.85078  Sterimol/L: 12.2129 
 
 Surface and Volume Properties
  Accessible surface: 526.999  Positive charged surface: 319.309  Negative charged surface: 207.691  Volume: 302.25
  Hydrophobic surface: 367.47  Hydrophilic surface: 159.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.