MMsINC Database Search


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MMsINC code: MMs01277087

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O3S2/c1-14-4-6-16(7-5-14)25(22,23)19-17(10-13-24-3)18(21)20-11-8-15(2)9-12-20/h4-7,15,17,19H,8-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9797 kcal/mol

Physical Properties
Molecular Weight: 384.565 g/mol	logS: -4.22638	SlogP: 2.65352	Reactive groups: 0

Topological Properties
Globularity: 0.20395	Sterimol/B1: 2.34579	Sterimol/B2: 4.77142	Sterimol/B3: 6.9194
Sterimol/B4: 7.23785	Sterimol/L: 15.6745

Surface and Volume Properties
Accessible surface: 635.466	Positive charged surface: 389.224	Negative charged surface: 246.242	Volume: 365.5
Hydrophobic surface: 475.752	Hydrophilic surface: 159.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.