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IFLAB-ZINC04106288

 MMsINC code: MMs02016368
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S1(=O)Cc2c(nn(C(C)(C)C)c2NC(=O)Cc2c3c(ccc2)cccc3)C1
InChI:   InChI=1/C21H23N3O2S/c1-21(2,3)24-20(17-12-27(26)13-18(17)23-24)22-19(25)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,11-13H2,1-3H3,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=131.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.42669  SlogP: 4.57907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130183  Sterimol/B1: 2.91387  Sterimol/B2: 3.65004  Sterimol/B3: 4.37699
  Sterimol/B4: 9.21229  Sterimol/L: 14.556 
 
 Surface and Volume Properties
  Accessible surface: 613.015  Positive charged surface: 393.956  Negative charged surface: 210.733  Volume: 363
  Hydrophobic surface: 490.552  Hydrophilic surface: 122.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.