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CHEMDIV-ZINC03894471

 MMsINC code: MMs00917327
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1c2cc(ccc2nc1N1CC(CCC1)C(=O)NC1CCCCC1)CC
InChI:   InChI=1/C21H29N3OS/c1-2-15-10-11-18-19(13-15)26-21(23-18)24-12-6-7-16(14-24)20(25)22-17-8-4-3-5-9-17/h10-11,13,16-17H,2-9,12,14H2,1H3,(H,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=70.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -5.54085  SlogP: 4.52397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460194  Sterimol/B1: 2.85873  Sterimol/B2: 3.42955  Sterimol/B3: 4.54082
  Sterimol/B4: 8.40618  Sterimol/L: 18.7046 
 
 Surface and Volume Properties
  Accessible surface: 669.152  Positive charged surface: 476.419  Negative charged surface: 192.733  Volume: 371.625
  Hydrophobic surface: 584.982  Hydrophilic surface: 84.17
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.