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CHEMDIV-ZINC02938376

 MMsINC code: MMs00894301
Type: Neutral
Formula: C20H30N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O3S/c1-15-6-12-19(13-7-15)26(24,25)21-14-16-8-10-17(11-9-16)20(23)22-18-4-2-3-5-18/h6-7,12-13,16-18,21H,2-5,8-11,14H2,1H3,(H,22,23)/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -3.614  SlogP: 3.13852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347201  Sterimol/B1: 2.68994  Sterimol/B2: 2.95571  Sterimol/B3: 4.24034
  Sterimol/B4: 6.63758  Sterimol/L: 21.2699 
 
 Surface and Volume Properties
  Accessible surface: 674.743  Positive charged surface: 447.732  Negative charged surface: 227.011  Volume: 370.75
  Hydrophobic surface: 569.995  Hydrophilic surface: 104.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.