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IBS-ZINC02325469

 MMsINC code: MMs01832833
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O3S/c1-28-14-9-7-13(8-10-14)20-17-18(15-5-2-3-6-16(15)26)22-23-19(17)21(27)24(20)11-4-12-25/h2-3,5-10,20,25-26H,4,11-12H2,1H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=124.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.95814  SlogP: 3.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170631  Sterimol/B1: 2.51232  Sterimol/B2: 3.48583  Sterimol/B3: 4.9104
  Sterimol/B4: 9.95722  Sterimol/L: 15.0679 
 
 Surface and Volume Properties
  Accessible surface: 625.905  Positive charged surface: 390.404  Negative charged surface: 235.5  Volume: 364.5
  Hydrophobic surface: 389.454  Hydrophilic surface: 236.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.