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PHARMEK-ZINC01834479

 MMsINC code: MMs02622739
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c(cnc1NC(=O)C=1C(=O)c2c(N(CCCCC)C=1O)cccc2)C
InChI:   InChI=1/C19H21N3O3S/c1-3-4-7-10-22-14-9-6-5-8-13(14)16(23)15(18(22)25)17(24)21-19-20-11-12(2)26-19/h5-6,8-9,11,25H,3-4,7,10H2,1-2H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=64.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -5.3521  SlogP: 4.05272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447976  Sterimol/B1: 2.10958  Sterimol/B2: 3.14159  Sterimol/B3: 3.76469
  Sterimol/B4: 10.9685  Sterimol/L: 17.6238 
 
 Surface and Volume Properties
  Accessible surface: 642.154  Positive charged surface: 398.887  Negative charged surface: 243.267  Volume: 343.75
  Hydrophobic surface: 492.629  Hydrophilic surface: 149.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.