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CHEMDIV-ZINC00810713

 MMsINC code: MMs00858849
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(NC(C)c2ccccc2)c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N5O2S/c1-16(17-8-4-3-5-9-17)22-20-18-10-6-7-11-19(18)23-21(24-20)25-12-14-26(15-13-25)29(2,27)28/h3-11,16H,12-15H2,1-2H3,(H,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -4.89928  SlogP: 2.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053053  Sterimol/B1: 2.1875  Sterimol/B2: 3.96199  Sterimol/B3: 5.18362
  Sterimol/B4: 9.36159  Sterimol/L: 18.3089 
 
 Surface and Volume Properties
  Accessible surface: 683.287  Positive charged surface: 416.191  Negative charged surface: 261.944  Volume: 385.375
  Hydrophobic surface: 562.48  Hydrophilic surface: 120.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.