MMsINC Database Search


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MMsINC code: MMs00317768

Type: Neutral
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)(=O)(\N=C(\Nc1oc2c(n1)cccc2)/N)Cc1ccccc1

InChI:

InChI=1/C15H14N4O3S/c16-14(18-15-17-12-8-4-5-9-13(12)22-15)19-23(20,21)10-11-6-2-1-3-7-11/h1-9H,10H2,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9233 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -4.85169	SlogP: 2.3508	Reactive groups: 0

Topological Properties
Globularity: 0.0478699	Sterimol/B1: 3.6066	Sterimol/B2: 3.66357	Sterimol/B3: 4.03895
Sterimol/B4: 6.99862	Sterimol/L: 16.9851

Surface and Volume Properties
Accessible surface: 558.742	Positive charged surface: 315.14	Negative charged surface: 243.603	Volume: 288
Hydrophobic surface: 380.405	Hydrophilic surface: 178.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.