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CHEMDIV-ZINC07002574

 MMsINC code: MMs01069851
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1cccc1C1N(CCNC(C)C)C(=O)c2c(cccc2)C1C(O)=O
InChI:   InChI=1/C19H22N2O3S/c1-12(2)20-9-10-21-17(15-8-5-11-25-15)16(19(23)24)13-6-3-4-7-14(13)18(21)22/h3-8,11-12,16-17,20H,9-10H2,1-2H3,(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.47522  SlogP: 3.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155154  Sterimol/B1: 4.3942  Sterimol/B2: 4.39678  Sterimol/B3: 5.4812
  Sterimol/B4: 5.59199  Sterimol/L: 14.856 
 
 Surface and Volume Properties
  Accessible surface: 593.202  Positive charged surface: 369.448  Negative charged surface: 223.754  Volume: 339.5
  Hydrophobic surface: 445.479  Hydrophilic surface: 147.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.