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ENAMINE-ZINC06605858

 MMsINC code: MMs01684865
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-/m0/s1

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Potential Energy
Epot(MMFF94)=50.321 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: 0.129605  Sterimol/B1: 3.16763  Sterimol/B2: 3.70941  Sterimol/B3: 5.12673
  Sterimol/B4: 6.97031  Sterimol/L: 15.2302 
 
 Surface and Volume Properties
  Accessible surface: 602.369  Positive charged surface: 348.028  Negative charged surface: 254.341  Volume: 340
  Hydrophobic surface: 492.81  Hydrophilic surface: 109.559
 
 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.