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NANOSIN-ZINC00671784

 MMsINC code: MMs02192963
Type: Neutral
Formula: C17H15BrN4OS
SMILES:   Brc1cc2NC(=O)/C(=N\NC(=S)Nc3cc(ccc3)C)/c2cc1C
InChI:   InChI=1/C17H15BrN4OS/c1-9-4-3-5-11(6-9)19-17(24)22-21-15-12-7-10(2)13(18)8-14(12)20-16(15)23/h3-8H,1-2H3,(H2,19,22,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=116.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.304 g/mol  logS: -6.84491  SlogP: 3.70874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290783  Sterimol/B1: 2.32877  Sterimol/B2: 4.40117  Sterimol/B3: 4.80329
  Sterimol/B4: 5.48838  Sterimol/L: 18.3871 
 
 Surface and Volume Properties
  Accessible surface: 608.868  Positive charged surface: 293.769  Negative charged surface: 315.099  Volume: 328.125
  Hydrophobic surface: 436.255  Hydrophilic surface: 172.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.