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NCID-ZINC01677528

 MMsINC code: MMs02312516
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)NNc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C19H25N3O3S/c1-15(2)13-18(19(23)21-20-17-11-7-4-8-12-17)22-26(24,25)14-16-9-5-3-6-10-16/h3-12,15,18,20,22H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.42004  SlogP: 2.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136549  Sterimol/B1: 2.87672  Sterimol/B2: 3.96785  Sterimol/B3: 6.05265
  Sterimol/B4: 6.9181  Sterimol/L: 17.6315 
 
 Surface and Volume Properties
  Accessible surface: 647.395  Positive charged surface: 363.817  Negative charged surface: 283.578  Volume: 359.5
  Hydrophobic surface: 495.416  Hydrophilic surface: 151.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.