MMsINC Database Search


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MMsINC code: MMs01207124

Type: Neutral
Formula: C₁₄H₁₂ClN₃S

SMILES:

Clc1cc2nc(nc(NCC)c2cc1)-c1sccc1

InChI:

InChI=1/C14H12ClN3S/c1-2-16-13-10-6-5-9(15)8-11(10)17-14(18-13)12-4-3-7-19-12/h3-8H,2H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1774 kcal/mol

Physical Properties
Molecular Weight: 289.79 g/mol	logS: -5.61185	SlogP: 4.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0115819	Sterimol/B1: 2.37513	Sterimol/B2: 2.37591	Sterimol/B3: 2.54333
Sterimol/B4: 11.0595	Sterimol/L: 12.7742

Surface and Volume Properties
Accessible surface: 513.166	Positive charged surface: 245.44	Negative charged surface: 262.19	Volume: 261.375
Hydrophobic surface: 442.113	Hydrophilic surface: 71.053

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.