MMsINC Database Search


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MMsINC code: MMs02820288

Type: Neutral
Formula: C₁₄H₁₄ClN₃S

SMILES:

Clc1ccc(cc1NC(=S)NCc1cccnc1)C

InChI:

InChI=1/C14H14ClN3S/c1-10-4-5-12(15)13(7-10)18-14(19)17-9-11-3-2-6-16-8-11/h2-8H,9H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.826 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -4.3628	SlogP: 3.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0402182	Sterimol/B1: 2.19619	Sterimol/B2: 3.20395	Sterimol/B3: 3.81252
Sterimol/B4: 7.5504	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 522.234	Positive charged surface: 296.226	Negative charged surface: 226.008	Volume: 270.875
Hydrophobic surface: 423.049	Hydrophilic surface: 99.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.