MMsINC Database Search


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MMsINC code: MMs01898066

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

S=C1NC(=O)/C(=C\c2[nH]c3c(n2)cccc3)/C(=O)N1CC=C

InChI:

InChI=1/C15H12N4O2S/c1-2-7-19-14(21)9(13(20)18-15(19)22)8-12-16-10-5-3-4-6-11(10)17-12/h2-6,8H,1,7H2,(H,16,17)(H,18,20,22)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5719 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -4.70614	SlogP: 1.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0505127	Sterimol/B1: 2.17411	Sterimol/B2: 2.69248	Sterimol/B3: 3.38502
Sterimol/B4: 8.50803	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 518.415	Positive charged surface: 280.781	Negative charged surface: 237.634	Volume: 274.125
Hydrophobic surface: 282.042	Hydrophilic surface: 236.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.