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CHEMDIV-ZINC02921579

 MMsINC code: MMs00891360
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O
InChI:   InChI=1/C20H21N3O3S/c1-2-26-15-9-5-4-8-14(15)22-17(24)11-23-12-21-19-18(20(23)25)13-7-3-6-10-16(13)27-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=75.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.40958  SlogP: 3.77984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047971  Sterimol/B1: 2.63753  Sterimol/B2: 2.73265  Sterimol/B3: 5.25415
  Sterimol/B4: 7.13097  Sterimol/L: 19.2065 
 
 Surface and Volume Properties
  Accessible surface: 659.131  Positive charged surface: 441.391  Negative charged surface: 217.74  Volume: 353.375
  Hydrophobic surface: 532.803  Hydrophilic surface: 126.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.