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IBS-ZINC02402105

 MMsINC code: MMs01852282
Type: Neutral
Formula: C21H25N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCCc1ccccc1)nc2N
InChI:   InChI=1/C21H25N3OS2/c1-3-21(2)12-15-16(13-25-21)27-19-17(15)18(22)23-20(24-19)26-11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,22,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.583 g/mol  logS: -7.54827  SlogP: 5.50614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288406  Sterimol/B1: 2.52367  Sterimol/B2: 3.50726  Sterimol/B3: 3.83126
  Sterimol/B4: 6.9701  Sterimol/L: 21.8985 
 
 Surface and Volume Properties
  Accessible surface: 681.958  Positive charged surface: 418.606  Negative charged surface: 257.886  Volume: 381.125
  Hydrophobic surface: 494.07  Hydrophilic surface: 187.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.