MMsINC Database Search


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MMsINC code: MMs02985606

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.298 kcal/mol

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

Topological Properties
Globularity: 0.231336	Sterimol/B1: 2.21715	Sterimol/B2: 5.86494	Sterimol/B3: 6.83826
Sterimol/B4: 7.53838	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 642.34	Positive charged surface: 358.867	Negative charged surface: 283.473	Volume: 374
Hydrophobic surface: 540.105	Hydrophilic surface: 102.235

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.