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IFLAB-ZINC04517403

 MMsINC code: MMs02057027
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1ccccc1SC)C
InChI:   InChI=1/C18H20N2O2S2/c1-10-7-8-11-14(9-10)24-18(15(11)16(19)21)20-17(22)12-5-3-4-6-13(12)23-2/h3-6,10H,7-9H2,1-2H3,(H2,19,21)(H,20,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=91.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.19743  SlogP: 3.94594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205683  Sterimol/B1: 3.03315  Sterimol/B2: 3.10516  Sterimol/B3: 3.79112
  Sterimol/B4: 7.64474  Sterimol/L: 17.1412 
 
 Surface and Volume Properties
  Accessible surface: 604.86  Positive charged surface: 368.251  Negative charged surface: 236.609  Volume: 329.875
  Hydrophobic surface: 434.995  Hydrophilic surface: 169.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.