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ENAMINE-ZINC06605862

 MMsINC code: MMs01684866
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2c(cc1)C1(NC(=O)N(Cc3oc(cn3)-c3ccccc3)C1=O)CCC2
InChI:   InChI=1/C20H17N3O3S/c24-18-20(9-4-7-16-14(20)8-10-27-16)22-19(25)23(18)12-17-21-11-15(26-17)13-5-2-1-3-6-13/h1-3,5-6,8,10-11H,4,7,9,12H2,(H,22,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.0059  SlogP: 4.26457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102814  Sterimol/B1: 2.97728  Sterimol/B2: 3.33614  Sterimol/B3: 4.33774
  Sterimol/B4: 6.6368  Sterimol/L: 17.2197 
 
 Surface and Volume Properties
  Accessible surface: 613.207  Positive charged surface: 349.051  Negative charged surface: 264.155  Volume: 338.875
  Hydrophobic surface: 504.99  Hydrophilic surface: 108.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.