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ENAMINE-ZINC05017588

 MMsINC code: MMs01575287
Type: Neutral
Formula: C16H22N4O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N(C(CC)C)C2CCS(=O)(=O)C2)[nH]n1
InChI:   InChI=1/C16H22N4O3S3/c1-3-11(2)20(12-6-8-26(22,23)10-12)14(21)9-25-16-17-15(18-19-16)13-5-4-7-24-13/h4-5,7,11-12H,3,6,8-10H2,1-2H3,(H,17,18,19)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=63.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.575 g/mol  logS: -5.29928  SlogP: 2.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808159  Sterimol/B1: 2.27313  Sterimol/B2: 2.98282  Sterimol/B3: 6.08116
  Sterimol/B4: 7.40229  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 636.285  Positive charged surface: 334.758  Negative charged surface: 301.527  Volume: 359.875
  Hydrophobic surface: 398.253  Hydrophilic surface: 238.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.