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IFLAB-ZINC04328821

 MMsINC code: MMs02042181
Type: Neutral
Formula: C16H24N4O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCCN(C)C)c1ccccc1
InChI:   InChI=1/C16H24N4O5S/c1-19(2)9-8-17-15(21)16(22)18-12-14-20(10-11-25-14)26(23,24)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,17,21)(H,18,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.457 g/mol  logS: -1.71368  SlogP: -1.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066443  Sterimol/B1: 3.18345  Sterimol/B2: 3.68034  Sterimol/B3: 4.11736
  Sterimol/B4: 5.66265  Sterimol/L: 20.709 
 
 Surface and Volume Properties
  Accessible surface: 645.687  Positive charged surface: 456.192  Negative charged surface: 189.495  Volume: 346.375
  Hydrophobic surface: 493.453  Hydrophilic surface: 152.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02042182
IFLAB-ZINC04328821