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IFLAB-ZINC02712461

 MMsINC code: MMs01999422
Type: Neutral
Formula: C17H21N5O3S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NC2CCCCC2)=NC=1N
InChI:   InChI=1/C17H21N5O3S2/c18-14-13(20-15(24)11-7-4-8-26-11)16(25)22-17(21-14)27-9-12(23)19-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,19,23)(H,20,24)(H3,18,21,22,25)

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Potential Energy
Epot(MMFF94)=42.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.519 g/mol  logS: -5.21696  SlogP: 1.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258109  Sterimol/B1: 2.52963  Sterimol/B2: 3.50026  Sterimol/B3: 4.04576
  Sterimol/B4: 4.6288  Sterimol/L: 22.3087 
 
 Surface and Volume Properties
  Accessible surface: 668.214  Positive charged surface: 408.95  Negative charged surface: 259.264  Volume: 356.375
  Hydrophobic surface: 413.346  Hydrophilic surface: 254.868
 
 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.