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CHEMDIV-ZINC06894331

 MMsINC code: MMs01055932
Type: Neutral
Formula: C20H38N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN1C(CCCC1C)C)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-17-6-3-7-18(2)24(17)11-5-9-21-20(25)19-8-4-10-23(16-19)29(26,27)22-12-14-28-15-13-22/h17-19H,3-16H2,1-2H3,(H,21,25)/t17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=27.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.614 g/mol  logS: -1.52859  SlogP: 1.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631408  Sterimol/B1: 3.12711  Sterimol/B2: 4.20873  Sterimol/B3: 4.28076
  Sterimol/B4: 7.27631  Sterimol/L: 19.5828 
 
 Surface and Volume Properties
  Accessible surface: 714.751  Positive charged surface: 553.867  Negative charged surface: 160.884  Volume: 416.125
  Hydrophobic surface: 571.341  Hydrophilic surface: 143.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01055933
CHEMDIV-ZINC06894331