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CHEMSTAR-ZINC04553996

 MMsINC code: MMs01117675
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1cc(ccc1O)C)CCN(C2)C(C)C
InChI:   InChI=1/C19H23N3O2S/c1-10(2)22-7-6-12-15(9-22)25-19-16(12)18(24)20-17(21-19)13-8-11(3)4-5-14(13)23/h4-5,8,10,17,21,23H,6-7,9H2,1-3H3,(H,20,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -3.98262  SlogP: 4.31939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153236  Sterimol/B1: 2.1436  Sterimol/B2: 3.58919  Sterimol/B3: 5.72165
  Sterimol/B4: 7.29441  Sterimol/L: 15.7487 
 
 Surface and Volume Properties
  Accessible surface: 593.635  Positive charged surface: 397.515  Negative charged surface: 196.12  Volume: 338.75
  Hydrophobic surface: 441.136  Hydrophilic surface: 152.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01117676
CHEMSTAR-ZINC04553996