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NCID-ZINC01645936

 MMsINC code: MMs02286628
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S(=O)(=O)(N1C2N(CCC2(c2c1cccc2)CC=C(C)C)C)c1ccccc1
InChI:   InChI=1/C22H26N2O2S/c1-17(2)13-14-22-15-16-23(3)21(22)24(20-12-8-7-11-19(20)22)27(25,26)18-9-5-4-6-10-18/h4-13,21H,14-16H2,1-3H3/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=143.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.85037  SlogP: 4.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264306  Sterimol/B1: 2.75343  Sterimol/B2: 2.77304  Sterimol/B3: 6.70572
  Sterimol/B4: 8.57444  Sterimol/L: 13.9924 
 
 Surface and Volume Properties
  Accessible surface: 594.194  Positive charged surface: 377.087  Negative charged surface: 217.107  Volume: 369.25
  Hydrophobic surface: 541.866  Hydrophilic surface: 52.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.