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CHEMDIV-ZINC00213136

 MMsINC code: MMs00841113
Type: Neutral
Formula: C18H23N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CC1)CC
InChI:   InChI=1/C18H23N3OS/c1-2-12-3-6-15-16(11-12)23-18(20-15)21-9-7-13(8-10-21)17(22)19-14-4-5-14/h3,6,11,13-14H,2,4-5,7-10H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -4.62209  SlogP: 3.35367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241245  Sterimol/B1: 2.48698  Sterimol/B2: 3.19214  Sterimol/B3: 4.13514
  Sterimol/B4: 4.59757  Sterimol/L: 20.7078 
 
 Surface and Volume Properties
  Accessible surface: 612.308  Positive charged surface: 412.286  Negative charged surface: 200.022  Volume: 326.25
  Hydrophobic surface: 474.696  Hydrophilic surface: 137.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.