MMsINC Database Search


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MMsINC code: MMs02985605

Type: Neutral
Formula: C₂₀H₂₆ClN₃S

SMILES:

Clc1cc(NC(=S)N(C(C)c2ncccc2)CCC(C)C)c(cc1)C

InChI:

InChI=1/C20H26ClN3S/c1-14(2)10-12-24(16(4)18-7-5-6-11-22-18)20(25)23-19-13-17(21)9-8-15(19)3/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.543 kcal/mol

Physical Properties
Molecular Weight: 375.968 g/mol	logS: -6.21985	SlogP: 5.94502	Reactive groups: 0

Topological Properties
Globularity: 0.251417	Sterimol/B1: 2.20857	Sterimol/B2: 3.72069	Sterimol/B3: 7.56246
Sterimol/B4: 9.79917	Sterimol/L: 13.788

Surface and Volume Properties
Accessible surface: 645.824	Positive charged surface: 380.062	Negative charged surface: 265.763	Volume: 369.5
Hydrophobic surface: 566.536	Hydrophilic surface: 79.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.