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ENAMINE-ZINC03493748

 MMsINC code: MMs01472699
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N)N(c1ccccc1OC)C2=O
InChI:   InChI=1/C19H19N3O3S2/c1-25-13-8-4-3-7-12(13)22-18(24)16-11-6-2-5-9-14(11)27-17(16)21-19(22)26-10-15(20)23/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,20,23)

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Potential Energy
Epot(MMFF94)=87.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -6.33992  SlogP: 3.50184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131543  Sterimol/B1: 2.44611  Sterimol/B2: 3.0848  Sterimol/B3: 7.40879
  Sterimol/B4: 9.44086  Sterimol/L: 15.1994 
 
 Surface and Volume Properties
  Accessible surface: 638.497  Positive charged surface: 427.45  Negative charged surface: 211.047  Volume: 356.75
  Hydrophobic surface: 482.917  Hydrophilic surface: 155.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.