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CHEMDIV-ZINC04757376

 MMsINC code: MMs00947269
Type: Neutral
Formula: C23H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC(C)c1ccccc1)CC
InChI:   InChI=1/C23H27N3OS/c1-3-17-9-10-20-21(15-17)28-23(25-20)26-13-11-19(12-14-26)22(27)24-16(2)18-7-5-4-6-8-18/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,24,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -6.16482  SlogP: 5.04797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264554  Sterimol/B1: 2.5747  Sterimol/B2: 4.15325  Sterimol/B3: 4.26449
  Sterimol/B4: 5.5729  Sterimol/L: 21.8084 
 
 Surface and Volume Properties
  Accessible surface: 703.34  Positive charged surface: 450.137  Negative charged surface: 253.203  Volume: 392.25
  Hydrophobic surface: 601.201  Hydrophilic surface: 102.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.