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NCID-ZINC05492477

 MMsINC code: MMs02465968
Type: Neutral
Formula: C24H25N3O4S2
SMILES:   s1cc(nc1CCNC(=O)c1ccccc1)C(=O)NC(C(OC)=O)CSCc1ccccc1
InChI:   InChI=1/C24H25N3O4S2/c1-31-24(30)20(15-32-14-17-8-4-2-5-9-17)27-23(29)19-16-33-21(26-19)12-13-25-22(28)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H,25,28)(H,27,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.613 g/mol  logS: -5.52883  SlogP: 3.58677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815471  Sterimol/B1: 2.42266  Sterimol/B2: 3.10307  Sterimol/B3: 6.69838
  Sterimol/B4: 11.4921  Sterimol/L: 20.464 
 
 Surface and Volume Properties
  Accessible surface: 840.231  Positive charged surface: 505.02  Negative charged surface: 335.21  Volume: 447.875
  Hydrophobic surface: 695.532  Hydrophilic surface: 144.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.