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PUBCHEM-ZINC03839745

 MMsINC code: MMs03077674
Type: Neutral
Formula: C17H24N4O4S
SMILES:   s1cc(nc1C)C(=O)N1CCC(OCC=C)CC1C(=O)NCCC(=O)N
InChI:   InChI=1/C17H24N4O4S/c1-3-8-25-12-5-7-21(17(24)13-10-26-11(2)20-13)14(9-12)16(23)19-6-4-15(18)22/h3,10,12,14H,1,4-9H2,2H3,(H2,18,22)(H,19,23)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=113.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.469 g/mol  logS: -1.96416  SlogP: 0.61892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579037  Sterimol/B1: 2.49027  Sterimol/B2: 2.57801  Sterimol/B3: 4.16779
  Sterimol/B4: 12.5631  Sterimol/L: 16.8798 
 
 Surface and Volume Properties
  Accessible surface: 670.06  Positive charged surface: 436.853  Negative charged surface: 233.207  Volume: 348.875
  Hydrophobic surface: 442.021  Hydrophilic surface: 228.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.