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NCID-ZINC01659237

 MMsINC code: MMs02296886
Type: Neutral
Formula: C19H24N6O2S
SMILES:   S1N(CC(O)CN2CCN(CC2)c2ncccn2)C(=O)c2c1nc(cc2C)C
InChI:   InChI=1/C19H24N6O2S/c1-13-10-14(2)22-17-16(13)18(27)25(28-17)12-15(26)11-23-6-8-24(9-7-23)19-20-4-3-5-21-19/h3-5,10,15,26H,6-9,11-12H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=130.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.507 g/mol  logS: -3.61815  SlogP: 1.13444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627566  Sterimol/B1: 2.24884  Sterimol/B2: 3.47903  Sterimol/B3: 5.88206
  Sterimol/B4: 6.59076  Sterimol/L: 20.3798 
 
 Surface and Volume Properties
  Accessible surface: 675.986  Positive charged surface: 496.927  Negative charged surface: 179.059  Volume: 373.125
  Hydrophobic surface: 570.645  Hydrophilic surface: 105.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02296887
NCID-ZINC01659237