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PUBCHEM-ZINC04459230

MMsINC code: MMs03122193

Type: Neutral
Formula: C16H19N3O3S
SMILES:   S1CC(=O)N(c2c1cccc2)CC(=O)NC1CCCCNC1=O
InChI:   InChI=1/C16H19N3O3S/c20-14(18-11-5-3-4-8-17-16(11)22)9-19-12-6-1-2-7-13(12)23-10-15(19)21/h1-2,6-7,11H,3-5,8-10H2,(H,17,22)(H,18,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -3.75051  SlogP: 0.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842906  Sterimol/B1: 2.52556  Sterimol/B2: 3.48134  Sterimol/B3: 4.52367
  Sterimol/B4: 7.72573  Sterimol/L: 14.693 
 
 Surface and Volume Properties
  Accessible surface: 538.031  Positive charged surface: 334.771  Negative charged surface: 203.26  Volume: 297
  Hydrophobic surface: 379.848  Hydrophilic surface: 158.183
 
 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.