MMsINC Database Search


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MMsINC code: MMs03105736

Type: Neutral
Formula: C₂₇H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCC2(CCN(CC2)c2ccc(cc2)-c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C27H30N2O2S/c30-32(31,26-9-5-2-6-10-26)29-21-17-27(18-22-29)15-19-28(20-16-27)25-13-11-24(12-14-25)23-7-3-1-4-8-23/h1-14H,15-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.105 kcal/mol

Physical Properties
Molecular Weight: 446.615 g/mol	logS: -6.50222	SlogP: 5.4249	Reactive groups: 0

Topological Properties
Globularity: 0.0370573	Sterimol/B1: 3.87701	Sterimol/B2: 3.93602	Sterimol/B3: 4.17782
Sterimol/B4: 7.00042	Sterimol/L: 21.1676

Surface and Volume Properties
Accessible surface: 717.754	Positive charged surface: 406.669	Negative charged surface: 300.014	Volume: 435.25
Hydrophobic surface: 651.14	Hydrophilic surface: 66.614

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.