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CHEMDIV-ZINC06918128

 MMsINC code: MMs01062194
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NC1CCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-13-8-9-14(19(24)21-15-6-4-2-3-5-7-15)10-16(13)22-20-23-17-11-28(25,26)12-18(17)27-20/h8-10,15,17-18H,2-7,11-12H2,1H3,(H,21,24)(H,22,23)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.43139  SlogP: 3.12792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506142  Sterimol/B1: 2.27958  Sterimol/B2: 3.57814  Sterimol/B3: 3.89536
  Sterimol/B4: 10.9942  Sterimol/L: 17.5182 
 
 Surface and Volume Properties
  Accessible surface: 674.031  Positive charged surface: 422.255  Negative charged surface: 251.777  Volume: 380.25
  Hydrophobic surface: 508.885  Hydrophilic surface: 165.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.