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IBS-ZINC02377706

 MMsINC code: MMs01847510
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2CCCCc2c2c1nc(SCc1ccccc1)nc2NCC(O)C
InChI:   InChI=1/C20H23N3OS2/c1-13(24)11-21-18-17-15-9-5-6-10-16(15)26-19(17)23-20(22-18)25-12-14-7-3-2-4-8-14/h2-4,7-8,13,24H,5-6,9-12H2,1H3,(H,21,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -7.26491  SlogP: 4.92144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043803  Sterimol/B1: 2.01838  Sterimol/B2: 3.41557  Sterimol/B3: 3.81577
  Sterimol/B4: 11.3528  Sterimol/L: 17.9744 
 
 Surface and Volume Properties
  Accessible surface: 663.154  Positive charged surface: 428.166  Negative charged surface: 228.739  Volume: 363.875
  Hydrophobic surface: 520.801  Hydrophilic surface: 142.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.