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CHEMDIV-ZINC04571322

 MMsINC code: MMs00938073
Type: Neutral
Formula: C20H31N3O3S
SMILES:   s1cccc1CN(C(CC)(C(=O)NC1CCCCC1)C)C(=O)CNC(=O)C
InChI:   InChI=1/C20H31N3O3S/c1-4-20(3,19(26)22-16-9-6-5-7-10-16)23(14-17-11-8-12-27-17)18(25)13-21-15(2)24/h8,11-12,16H,4-7,9-10,13-14H2,1-3H3,(H,21,24)(H,22,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=95.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -3.91152  SlogP: 3.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071266  Sterimol/B1: 2.55942  Sterimol/B2: 2.59828  Sterimol/B3: 4.81705
  Sterimol/B4: 9.48434  Sterimol/L: 18.3311 
 
 Surface and Volume Properties
  Accessible surface: 641.213  Positive charged surface: 422.455  Negative charged surface: 218.759  Volume: 387.625
  Hydrophobic surface: 516.642  Hydrophilic surface: 124.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.