MMsINC Database Search


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MMsINC code: MMs02137618

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S1C=C(N2CCN=C12)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C14H13N3OS/c18-13-4-2-9-7-10(1-3-11(9)16-13)12-8-19-14-15-5-6-17(12)14/h1,3,7-8H,2,4-6H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5079 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -2.8756	SlogP: 2.28807	Reactive groups: 0

Topological Properties
Globularity: 0.0233548	Sterimol/B1: 2.71781	Sterimol/B2: 3.13416	Sterimol/B3: 3.23969
Sterimol/B4: 6.08073	Sterimol/L: 14.1996

Surface and Volume Properties
Accessible surface: 462.317	Positive charged surface: 271.823	Negative charged surface: 190.494	Volume: 244.75
Hydrophobic surface: 296.73	Hydrophilic surface: 165.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.