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PUBCHEM-ZINC06861368

 MMsINC code: MMs03880230
Type: Neutral
Formula: C18H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CCN1CCOCC1)C
InChI:   InChI=1/C18H28N4O3S/c1-14-13-26-18(19-14)20-16(23)12-22(17(24)15-4-2-3-5-15)7-6-21-8-10-25-11-9-21/h13,15H,2-12H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=101.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -2.96698  SlogP: 1.74102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597477  Sterimol/B1: 2.2097  Sterimol/B2: 2.80111  Sterimol/B3: 4.08106
  Sterimol/B4: 10.7605  Sterimol/L: 17.7106 
 
 Surface and Volume Properties
  Accessible surface: 654.452  Positive charged surface: 490.662  Negative charged surface: 163.789  Volume: 363.875
  Hydrophobic surface: 556.275  Hydrophilic surface: 98.177
 
 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


MMs03880231
PUBCHEM-ZINC06861368