MMsINC Database Search


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MMsINC code: MMs01132436

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1cc(-n2c(nnc2SCC)-c2cccnc2)c(cc1)C

InChI:

InChI=1/C16H15ClN4S/c1-3-22-16-20-19-15(12-5-4-8-18-10-12)21(16)14-9-13(17)7-6-11(14)2/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6303 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -5.97388	SlogP: 4.40312	Reactive groups: 0

Topological Properties
Globularity: 0.155562	Sterimol/B1: 4.34605	Sterimol/B2: 4.72911	Sterimol/B3: 4.73501
Sterimol/B4: 6.84515	Sterimol/L: 15.2011

Surface and Volume Properties
Accessible surface: 554.685	Positive charged surface: 300.649	Negative charged surface: 254.036	Volume: 303.125
Hydrophobic surface: 454.494	Hydrophilic surface: 100.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.