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CHEMDIV-ZINC02481381

 MMsINC code: MMs00880151
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)C1CCC=CC1
InChI:   InChI=1/C18H22N2O2S/c19-23(21,22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-2,4,7,9-12,14-15,18,20H,3,5-6,8H2,(H2,19,21,22)/t12-,14+,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.08934  SlogP: 3.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180842  Sterimol/B1: 2.42595  Sterimol/B2: 3.47776  Sterimol/B3: 4.64835
  Sterimol/B4: 6.7412  Sterimol/L: 14.9077 
 
 Surface and Volume Properties
  Accessible surface: 523.192  Positive charged surface: 333.096  Negative charged surface: 190.096  Volume: 304.125
  Hydrophobic surface: 325.752  Hydrophilic surface: 197.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00880152
CHEMDIV-ZINC02481381