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IFLAB-ZINC04942268

 MMsINC code: MMs02069401
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC(CC)C)C1
InChI:   InChI=1/C17H20N4O4S/c1-3-11(2)18-16(22)17(23)19-15-13-9-26(24,25)10-14(13)20-21(15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=126.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -3.44095  SlogP: 1.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701566  Sterimol/B1: 2.37803  Sterimol/B2: 4.869  Sterimol/B3: 6.64418
  Sterimol/B4: 7.20444  Sterimol/L: 14.7992 
 
 Surface and Volume Properties
  Accessible surface: 626.581  Positive charged surface: 361.364  Negative charged surface: 265.217  Volume: 333.5
  Hydrophobic surface: 429.719  Hydrophilic surface: 196.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.