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CHEMDIV-ZINC04571630

 MMsINC code: MMs00938111
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cccc1CN(C(=O)C1NC(=O)CC1)C1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H33N3O3S/c27-20-12-11-19(25-20)21(28)26(16-18-10-7-15-30-18)23(13-5-2-6-14-23)22(29)24-17-8-3-1-4-9-17/h7,10,15,17,19H,1-6,8-9,11-14,16H2,(H,24,29)(H,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=167.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -4.75164  SlogP: 3.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226707  Sterimol/B1: 2.24495  Sterimol/B2: 2.67682  Sterimol/B3: 7.24378
  Sterimol/B4: 9.18487  Sterimol/L: 15.8161 
 
 Surface and Volume Properties
  Accessible surface: 637.436  Positive charged surface: 427.156  Negative charged surface: 210.281  Volume: 411
  Hydrophobic surface: 531.797  Hydrophilic surface: 105.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.