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OTAVA-ZINC01748704

 MMsINC code: MMs02561233
Type: Neutral
Formula: C20H22N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChI:   InChI=1/C20H22N4O5S3/c1-3-24(4-2)32(28,29)18-9-5-15(6-10-18)19(25)22-16-7-11-17(12-8-16)31(26,27)23-20-21-13-14-30-20/h5-14H,3-4H2,1-2H3,(H,21,23)(H,22,25)

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Potential Energy
Epot(MMFF94)=64.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.617 g/mol  logS: -5.05606  SlogP: 3.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363269  Sterimol/B1: 2.85081  Sterimol/B2: 3.35343  Sterimol/B3: 5.47042
  Sterimol/B4: 6.7342  Sterimol/L: 20.9545 
 
 Surface and Volume Properties
  Accessible surface: 719.081  Positive charged surface: 388.792  Negative charged surface: 330.289  Volume: 416.625
  Hydrophobic surface: 474.073  Hydrophilic surface: 245.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.