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IFLAB-ZINC02712460

 MMsINC code: MMs01999421
Type: Neutral
Formula: C16H19N5O3S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NC2CCCC2)=NC=1N
InChI:   InChI=1/C16H19N5O3S2/c17-13-12(19-14(23)10-6-3-7-25-10)15(24)21-16(20-13)26-8-11(22)18-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2,(H,18,22)(H,19,23)(H3,17,20,21,24)

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Potential Energy
Epot(MMFF94)=47.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.492 g/mol  logS: -4.70174  SlogP: 0.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305033  Sterimol/B1: 2.86855  Sterimol/B2: 3.15287  Sterimol/B3: 4.17658
  Sterimol/B4: 5.34171  Sterimol/L: 21.2362 
 
 Surface and Volume Properties
  Accessible surface: 651.234  Positive charged surface: 387.249  Negative charged surface: 263.984  Volume: 340.875
  Hydrophobic surface: 397.354  Hydrophilic surface: 253.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.