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MMsINC code: MMs01701894

Type: Tautomer
Formula: C₂₂H₃₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NCC1(N(C)C)CCCCC1

InChI:

InChI=1/C22H35N3O3S/c1-24(2)22(14-6-5-7-15-22)18-23-21(26)19-10-12-20(13-11-19)29(27,28)25-16-8-3-4-9-17-25/h10-13H,3-9,14-18H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0335 kcal/mol

Physical Properties
Molecular Weight: 421.606 g/mol	logS: -3.76952	SlogP: 3.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0771753	Sterimol/B1: 2.49226	Sterimol/B2: 4.20887	Sterimol/B3: 4.61337
Sterimol/B4: 6.7261	Sterimol/L: 19.2947

Surface and Volume Properties
Accessible surface: 687.606	Positive charged surface: 495.744	Negative charged surface: 191.862	Volume: 414
Hydrophobic surface: 608.118	Hydrophilic surface: 79.488

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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Parent related molecule:

MMs01701893
ENAMINE-ZINC06834173