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COMGENEX-ZINC04422799

 MMsINC code: MMs01138740
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N1CCCC1c1onc(n1)-c1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H23N3O3S/c1-14-12-15(2)19(16(3)13-14)28(25,26)24-11-7-10-18(24)21-22-20(23-27-21)17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,7,10-11H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.21243  SlogP: 4.28316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101553  Sterimol/B1: 2.44574  Sterimol/B2: 3.07981  Sterimol/B3: 4.91674
  Sterimol/B4: 9.85845  Sterimol/L: 16.4187 
 
 Surface and Volume Properties
  Accessible surface: 627.705  Positive charged surface: 374.312  Negative charged surface: 253.393  Volume: 370
  Hydrophobic surface: 562.086  Hydrophilic surface: 65.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.