MMsINC Database Search


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MMsINC code: MMs00924309

Type: Neutral
Formula: C₂₁H₃₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(CC)c1cc(ccc1)C)CCC

InChI:

InChI=1/C21H35N3O3S/c1-4-16-28(26,27)24-14-10-19(11-15-24)21(25)22-12-7-13-23(5-2)20-9-6-8-18(3)17-20/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6622 kcal/mol

Physical Properties
Molecular Weight: 409.595 g/mol	logS: -3.20964	SlogP: 2.77942	Reactive groups: 0

Topological Properties
Globularity: 0.046572	Sterimol/B1: 3.07256	Sterimol/B2: 3.83265	Sterimol/B3: 4.51101
Sterimol/B4: 7.41203	Sterimol/L: 21.6269

Surface and Volume Properties
Accessible surface: 741.551	Positive charged surface: 518.022	Negative charged surface: 223.529	Volume: 410.75
Hydrophobic surface: 588.415	Hydrophilic surface: 153.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.