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PUBCHEM-ZINC06201456

 MMsINC code: MMs03608972
Type: Neutral
Formula: C21H33N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCCCN1CCOCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H33N3O3S/c1-16(2)18-5-7-19(8-6-18)28-15-20(23-17(3)25)21(26)22-9-4-10-24-11-13-27-14-12-24/h5-8,16,20H,4,9-15H2,1-3H3,(H,22,26)(H,23,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.579 g/mol  logS: -4.65428  SlogP: 2.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582445  Sterimol/B1: 2.27915  Sterimol/B2: 3.70279  Sterimol/B3: 4.07919
  Sterimol/B4: 11.7352  Sterimol/L: 19.1174 
 
 Surface and Volume Properties
  Accessible surface: 756.553  Positive charged surface: 553.088  Negative charged surface: 203.466  Volume: 408.25
  Hydrophobic surface: 599.341  Hydrophilic surface: 157.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03608973
PUBCHEM-ZINC06201456