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CHEMDIV-ZINC07001217

 MMsINC code: MMs01069545
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1cccc1C(NC(=O)NC=1c2c(cccc2)C(=O)N(C=1)CC(C)C)CCC
InChI:   InChI=1/C22H27N3O2S/c1-4-8-18(20-11-7-12-28-20)23-22(27)24-19-14-25(13-15(2)3)21(26)17-10-6-5-9-16(17)19/h5-7,9-12,14-15,18H,4,8,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.24885  SlogP: 5.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131774  Sterimol/B1: 2.31023  Sterimol/B2: 5.16999  Sterimol/B3: 7.10262
  Sterimol/B4: 8.27843  Sterimol/L: 16.96 
 
 Surface and Volume Properties
  Accessible surface: 695.388  Positive charged surface: 428.079  Negative charged surface: 267.309  Volume: 392.75
  Hydrophobic surface: 562.087  Hydrophilic surface: 133.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.