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IBS-ZINC05343413

 MMsINC code: MMs01940582
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCO)C(=O)c2[nH]nc(c12)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C23H25N3O3S/c1-13-11-14(2)22(28)17(12-13)19-18-20(25-24-19)23(29)26(9-4-10-27)21(18)15-5-7-16(30-3)8-6-15/h5-8,11-12,21,27-28H,4,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=98.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.59253  SlogP: 4.14414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25833  Sterimol/B1: 2.1345  Sterimol/B2: 2.3478  Sterimol/B3: 8.49798
  Sterimol/B4: 10.6281  Sterimol/L: 16.4857 
 
 Surface and Volume Properties
  Accessible surface: 696.022  Positive charged surface: 430.394  Negative charged surface: 265.629  Volume: 405
  Hydrophobic surface: 467.167  Hydrophilic surface: 228.855
 
 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.