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CHEMDIV-ZINC04906550

 MMsINC code: MMs00963168
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NCCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C18H25N3O3S2/c1-2-3-4-9-19-17(22)10-13-5-7-14(8-6-13)20-18-21-15-11-26(23,24)12-16(15)25-18/h5-8,15-16H,2-4,9-12H2,1H3,(H,19,22)(H,20,21)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -4.90545  SlogP: 2.21577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290392  Sterimol/B1: 2.48552  Sterimol/B2: 3.43832  Sterimol/B3: 4.83258
  Sterimol/B4: 5.52957  Sterimol/L: 23.6069 
 
 Surface and Volume Properties
  Accessible surface: 688.385  Positive charged surface: 446.097  Negative charged surface: 242.288  Volume: 362.75
  Hydrophobic surface: 472.67  Hydrophilic surface: 215.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.