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ENAMINE-ZINC02617852

 MMsINC code: MMs01253542
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N(CCNC(=O)C2C3CC(C2)C=C3)C1=O
InChI:   InChI=1/C19H19N3O3S/c23-17(15-9-12-3-4-14(15)8-12)21-6-7-22-18(24)16(26-19(22)25)10-13-2-1-5-20-11-13/h1-5,10-12,14-15H,6-9H2,(H,21,23)/b16-10-/t12-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -3.00248  SlogP: 2.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335207  Sterimol/B1: 3.33709  Sterimol/B2: 3.46217  Sterimol/B3: 4.15202
  Sterimol/B4: 5.18092  Sterimol/L: 20.7737 
 
 Surface and Volume Properties
  Accessible surface: 620.5  Positive charged surface: 405.064  Negative charged surface: 215.436  Volume: 335.125
  Hydrophobic surface: 428.336  Hydrophilic surface: 192.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.