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ENAMINE-ZINC02657078

 MMsINC code: MMs01279708
Type: Neutral
Formula: C19H23N3O4S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C
InChI:   InChI=1/C19H23N3O4S2/c1-11-7-8-14-15(9-11)27-19(16(14)17(20)23)21-18(24)12-5-4-6-13(10-12)28(25,26)22(2)3/h4-6,10-11H,7-9H2,1-3H3,(H2,20,23)(H,21,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -5.08959  SlogP: 2.47434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283126  Sterimol/B1: 2.59874  Sterimol/B2: 3.57204  Sterimol/B3: 3.81343
  Sterimol/B4: 8.11543  Sterimol/L: 19.1675 
 
 Surface and Volume Properties
  Accessible surface: 673.978  Positive charged surface: 438.715  Negative charged surface: 235.263  Volume: 373.25
  Hydrophobic surface: 468.412  Hydrophilic surface: 205.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.