MMsINC Database Search


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MMsINC code: MMs02053856

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S

SMILES:

S1(=O)(=O)N(CCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O3S/c24-17(21-10-12-22(13-11-21)18-19-7-1-8-20-18)15-3-5-16(6-4-15)23-9-2-14-27(23,25)26/h1,3-8H,2,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.161 kcal/mol

Physical Properties
Molecular Weight: 387.464 g/mol	logS: -3.06438	SlogP: 0.9789	Reactive groups: 0

Topological Properties
Globularity: 0.0550972	Sterimol/B1: 2.94618	Sterimol/B2: 3.64087	Sterimol/B3: 3.8292
Sterimol/B4: 7.24751	Sterimol/L: 19.0236

Surface and Volume Properties
Accessible surface: 625.005	Positive charged surface: 436.993	Negative charged surface: 188.012	Volume: 344.5
Hydrophobic surface: 497.223	Hydrophilic surface: 127.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.