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PUBCHEM-ZINC06072428

 MMsINC code: MMs03525266
Type: Neutral
Formula: C17H20N4S2
SMILES:   s1cccc1-c1nc(SCCN(C)C)nc(c1)-c1n(ccc1)C
InChI:   InChI=1/C17H20N4S2/c1-20(2)9-11-23-17-18-13(15-6-4-8-21(15)3)12-14(19-17)16-7-5-10-22-16/h4-8,10,12H,9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.507 g/mol  logS: -4.52771  SlogP: 4.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226089  Sterimol/B1: 2.22125  Sterimol/B2: 3.01762  Sterimol/B3: 3.30571
  Sterimol/B4: 11.049  Sterimol/L: 17.1283 
 
 Surface and Volume Properties
  Accessible surface: 612.346  Positive charged surface: 385.772  Negative charged surface: 226.574  Volume: 331.375
  Hydrophobic surface: 520.559  Hydrophilic surface: 91.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03525267
PUBCHEM-ZINC06072428