MMsINC Database Search


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MMsINC code: MMs01049009

Type: Neutral
Formula: C₂₂H₃₁N₃O₂S

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)CC(=O)N(C(C)C)C(C)C)cccc2

InChI:

InChI=1/C22H31N3O2S/c1-16(2)25(17(3)4)21(26)14-24-13-20(18-9-5-6-10-19(18)24)28-15-22(27)23-11-7-8-12-23/h5-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.699 kcal/mol

Physical Properties
Molecular Weight: 401.575 g/mol	logS: -4.58457	SlogP: 4.2676	Reactive groups: 0

Topological Properties
Globularity: 0.0694023	Sterimol/B1: 2.34235	Sterimol/B2: 3.29595	Sterimol/B3: 6.13218
Sterimol/B4: 9.44908	Sterimol/L: 17.7143

Surface and Volume Properties
Accessible surface: 694.436	Positive charged surface: 449.886	Negative charged surface: 239.676	Volume: 403.25
Hydrophobic surface: 528.713	Hydrophilic surface: 165.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.