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MMsINC code: MMs00744486

Type: Tautomer
Formula: C₂₄H₂₄ClN₃S

SMILES:

Clc1cc(NC(=S)N2CCN(CC2)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C24H24ClN3S/c25-21-12-7-13-22(18-21)26-24(29)28-16-14-27(15-17-28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.408 kcal/mol

Physical Properties
Molecular Weight: 421.996 g/mol	logS: -7.0926	SlogP: 5.5395	Reactive groups: 0

Topological Properties
Globularity: 0.129575	Sterimol/B1: 2.51214	Sterimol/B2: 4.25266	Sterimol/B3: 4.8698
Sterimol/B4: 10.0307	Sterimol/L: 16.358

Surface and Volume Properties
Accessible surface: 688.683	Positive charged surface: 361.475	Negative charged surface: 327.209	Volume: 406.5
Hydrophobic surface: 609.015	Hydrophilic surface: 79.668

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00744485
CHEMBRIDGE-ZINC02978446