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CHEMDIV-ZINC02910783

 MMsINC code: MMs00889420
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1nc(on1)-c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O3S/c1-15-5-9-17(10-6-15)21-22-20(23-27-21)18-4-3-13-24(14-18)28(25,26)19-11-7-16(2)8-12-19/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=74.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.30144  SlogP: 3.92174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472906  Sterimol/B1: 3.81015  Sterimol/B2: 3.85488  Sterimol/B3: 4.21577
  Sterimol/B4: 7.34072  Sterimol/L: 20.2907 
 
 Surface and Volume Properties
  Accessible surface: 678.447  Positive charged surface: 388.587  Negative charged surface: 289.86  Volume: 373.25
  Hydrophobic surface: 580.786  Hydrophilic surface: 97.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.