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CHEMDIV-ZINC06866956

 MMsINC code: MMs01048741
Type: Neutral
Formula: C19H23N3O4S2
SMILES:   s1cccc1CNC(=O)CN(S(=O)(=O)c1cc2CC(N(c2cc1)C(=O)C)C)C
InChI:   InChI=1/C19H23N3O4S2/c1-13-9-15-10-17(6-7-18(15)22(13)14(2)23)28(25,26)21(3)12-19(24)20-11-16-5-4-8-27-16/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -3.66012  SlogP: 2.24887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113948  Sterimol/B1: 2.31864  Sterimol/B2: 3.43446  Sterimol/B3: 5.15564
  Sterimol/B4: 10.0198  Sterimol/L: 16.7404 
 
 Surface and Volume Properties
  Accessible surface: 660.356  Positive charged surface: 384.746  Negative charged surface: 275.61  Volume: 377.25
  Hydrophobic surface: 508.732  Hydrophilic surface: 151.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.