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ENAMINE-ZINC03362558

 MMsINC code: MMs01396643
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCC(CC1)C(=O)N)C
InChI:   InChI=1/C18H24N4O2S/c1-10-2-3-12-13(8-10)25-18-15(12)17(24)20-14(21-18)9-22-6-4-11(5-7-22)16(19)23/h10-11H,2-9H2,1H3,(H2,19,23)(H,20,21,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -4.2458  SlogP: 1.84354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329268  Sterimol/B1: 3.08263  Sterimol/B2: 3.36808  Sterimol/B3: 3.46621
  Sterimol/B4: 6.76063  Sterimol/L: 17.4931 
 
 Surface and Volume Properties
  Accessible surface: 599.816  Positive charged surface: 436.259  Negative charged surface: 163.558  Volume: 335.375
  Hydrophobic surface: 403.756  Hydrophilic surface: 196.06
 
 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


MMs01396644
ENAMINE-ZINC03362558