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OTAVA-ZINC05413101

 MMsINC code: MMs02596690
Type: Neutral
Formula: C15H18N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(cc1)C(OC)=O)CCCC
InChI:   InChI=1/C15H18N4O2S/c1-3-4-5-13-17-18-15(22)19(13)16-10-11-6-8-12(9-7-11)14(20)21-2/h6-10H,3-5H2,1-2H3,(H,18,22)/b16-10+

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Potential Energy
Epot(MMFF94)=80.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -5.11048  SlogP: 2.57817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079741  Sterimol/B1: 2.47495  Sterimol/B2: 3.63293  Sterimol/B3: 3.70526
  Sterimol/B4: 10.2851  Sterimol/L: 15.4653 
 
 Surface and Volume Properties
  Accessible surface: 600.935  Positive charged surface: 371.574  Negative charged surface: 229.36  Volume: 302.75
  Hydrophobic surface: 421.301  Hydrophilic surface: 179.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.