MMsINC Database Search


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MMsINC code: MMs01049021

Type: Neutral
Formula: C₂₁H₃₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C21H31N3O2S/c1-6-11-22-20(25)14-27-19-12-23(18-10-8-7-9-17(18)19)13-21(26)24(15(2)3)16(4)5/h7-10,12,15-16H,6,11,13-14H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.138 kcal/mol

Physical Properties
Molecular Weight: 389.564 g/mol	logS: -4.66716	SlogP: 4.1714	Reactive groups: 0

Topological Properties
Globularity: 0.0686064	Sterimol/B1: 3.41913	Sterimol/B2: 4.10691	Sterimol/B3: 4.38265
Sterimol/B4: 9.64901	Sterimol/L: 18.5986

Surface and Volume Properties
Accessible surface: 716.663	Positive charged surface: 466.654	Negative charged surface: 243.465	Volume: 396.875
Hydrophobic surface: 520.767	Hydrophilic surface: 195.896

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.