MMsINC Database Search


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MMsINC code: MMs01429950

Type: Neutral
Formula: C₂₀H₃₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)N(CC(=O)NC(C)C)CC)c(cc1)C

InChI:

InChI=1/C20H31N3O4S/c1-5-22(14-19(24)21-15(2)3)20(25)18-13-17(10-9-16(18)4)28(26,27)23-11-7-6-8-12-23/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6524 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -3.72085	SlogP: 2.15632	Reactive groups: 0

Topological Properties
Globularity: 0.0912441	Sterimol/B1: 2.14521	Sterimol/B2: 6.0142	Sterimol/B3: 6.12698
Sterimol/B4: 6.95692	Sterimol/L: 17.6519

Surface and Volume Properties
Accessible surface: 678.964	Positive charged surface: 454.26	Negative charged surface: 224.704	Volume: 395.875
Hydrophobic surface: 506.369	Hydrophilic surface: 172.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.