MMsINC Database Search


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MMsINC code: MMs03355981

Type: Neutral
Formula: C₂₃H₂₃N₃S

SMILES:

S(C(n1nnc2c1cccc2)(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23N3S/c1-2-3-18-23(19-12-6-4-7-13-19,27-20-14-8-5-9-15-20)26-22-17-11-10-16-21(22)24-25-26/h4-17H,2-3,18H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.179 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -7.24969	SlogP: 6.4264	Reactive groups: 0

Topological Properties
Globularity: 0.223262	Sterimol/B1: 2.20897	Sterimol/B2: 3.68704	Sterimol/B3: 5.1463
Sterimol/B4: 10.9639	Sterimol/L: 15.127

Surface and Volume Properties
Accessible surface: 613.69	Positive charged surface: 351.045	Negative charged surface: 262.645	Volume: 372.625
Hydrophobic surface: 526.801	Hydrophilic surface: 86.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.