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IFLAB-ZINC04275773

 MMsINC code: MMs02034436
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)C)cc1
InChI:   InChI=1/C17H21N3O4S2/c1-3-4-10-20(2)26(23,24)13-7-5-12(6-8-13)16(22)19-17-14(15(18)21)9-11-25-17/h5-9,11H,3-4,10H2,1-2H3,(H2,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=49.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -4.52976  SlogP: 2.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670944  Sterimol/B1: 2.52734  Sterimol/B2: 2.56333  Sterimol/B3: 5.59467
  Sterimol/B4: 8.54647  Sterimol/L: 16.4691 
 
 Surface and Volume Properties
  Accessible surface: 628.792  Positive charged surface: 367.132  Negative charged surface: 261.66  Volume: 349.25
  Hydrophobic surface: 422.566  Hydrophilic surface: 206.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.