MMsINC Database Search


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MMsINC code: MMs00256187

Type: Neutral
Formula: C₁₄H₂₁ClN₄O₃S

SMILES:

ClCC(O)CSc1nc2N(C)C(=O)NC(=O)c2n1CCCCC

InChI:

InChI=1/C14H21ClN4O3S/c1-3-4-5-6-19-10-11(18(2)13(22)17-12(10)21)16-14(19)23-8-9(20)7-15/h9,20H,3-8H2,1-2H3,(H,17,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2668 kcal/mol

Physical Properties
Molecular Weight: 360.866 g/mol	logS: -4.53962	SlogP: 2.3311	Reactive groups: 1

Topological Properties
Globularity: 0.064718	Sterimol/B1: 2.78948	Sterimol/B2: 3.73641	Sterimol/B3: 5.1787
Sterimol/B4: 9.26838	Sterimol/L: 15.2871

Surface and Volume Properties
Accessible surface: 613.623	Positive charged surface: 410.389	Negative charged surface: 203.234	Volume: 320.875
Hydrophobic surface: 327.79	Hydrophilic surface: 285.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.