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PUBCHEM-ZINC04591349

 MMsINC code: MMs03138793
Type: Neutral
Formula: C18H28N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CCN1CCOCC1
InChI:   InChI=1/C18H28N4O3S/c23-16(20-18-19-6-13-26-18)14-22(8-7-21-9-11-25-12-10-21)17(24)15-4-2-1-3-5-15/h6,13,15H,1-5,7-12,14H2,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=96.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -3.16881  SlogP: 1.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096117  Sterimol/B1: 2.92663  Sterimol/B2: 3.09895  Sterimol/B3: 4.79566
  Sterimol/B4: 11.0607  Sterimol/L: 15.135 
 
 Surface and Volume Properties
  Accessible surface: 657.279  Positive charged surface: 492.282  Negative charged surface: 164.997  Volume: 362.25
  Hydrophobic surface: 561.659  Hydrophilic surface: 95.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03138794
PUBCHEM-ZINC04591349