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ENAMINE-ZINC03069801

 MMsINC code: MMs01289565
Type: Neutral
Formula: C16H23N3S2
SMILES:   s1c2c(nc1SCCCN1CCN(CC1)CC)cccc2
InChI:   InChI=1/C16H23N3S2/c1-2-18-9-11-19(12-10-18)8-5-13-20-16-17-14-6-3-4-7-15(14)21-16/h3-4,6-7H,2,5,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.513 g/mol  logS: -4.16673  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226067  Sterimol/B1: 2.47623  Sterimol/B2: 2.69436  Sterimol/B3: 4.16603
  Sterimol/B4: 5.04646  Sterimol/L: 20.7098 
 
 Surface and Volume Properties
  Accessible surface: 598.198  Positive charged surface: 409.81  Negative charged surface: 188.388  Volume: 316.625
  Hydrophobic surface: 499.078  Hydrophilic surface: 99.12
 
 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


MMs01289566
ENAMINE-ZINC03069801