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SIAL-ZINC04531924

 MMsINC code: MMs03918075
Type: Neutral
Formula: C10H14N4O4S
SMILES:   S=C(NC1=CNC(=O)NC1=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C10H14N4O4S/c1-4(2)6(8(16)17)13-10(19)12-5-3-11-9(18)14-7(5)15/h3-4,6H,1-2H3,(H,16,17)(H2,12,13,19)(H2,11,14,15,18)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=63.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.312 g/mol  logS: -2.43562  SlogP: -0.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644671  Sterimol/B1: 2.56184  Sterimol/B2: 3.73411  Sterimol/B3: 4.15514
  Sterimol/B4: 4.43886  Sterimol/L: 14.9536 
 
 Surface and Volume Properties
  Accessible surface: 469.376  Positive charged surface: 278.062  Negative charged surface: 191.313  Volume: 240.875
  Hydrophobic surface: 149.183  Hydrophilic surface: 320.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03918076
SIAL-ZINC04531924