MMsINC Database Search


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MMsINC code: MMs02612369

Type: Neutral
Formula: C₂₁H₂₁ClN₄OS

SMILES:

Clc1ccc(cc1)CNC(=S)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C21H21ClN4OS/c22-18-5-1-15(2-6-18)14-24-21(28)26-11-9-25(10-12-26)20(27)17-4-3-16-7-8-23-19(16)13-17/h1-8,13,23H,9-12,14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.264 kcal/mol

Physical Properties
Molecular Weight: 412.945 g/mol	logS: -5.72733	SlogP: 3.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0459633	Sterimol/B1: 2.48474	Sterimol/B2: 4.75263	Sterimol/B3: 5.04124
Sterimol/B4: 5.06182	Sterimol/L: 21.0904

Surface and Volume Properties
Accessible surface: 683.642	Positive charged surface: 369.482	Negative charged surface: 308.343	Volume: 379.625
Hydrophobic surface: 530.993	Hydrophilic surface: 152.649

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.